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Results for “Green's function methods”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

First-principles calculations of thermoelectric properties of TiN/MgO superlattices: The route for an enhancement of thermoelectric effects in artificial nanostructures

We present the thermoelectric properties of TiN/MgO superlattices employing first-principles calculation techniques. The Seebeck coefficients, the electrical conductances, the thermal conductances, and the figure of merit are investigated employing electrical and thermal transport calculations based on density functional theory combined with the nonequilibrium Green's function and nonequilibrium molecular dynamics simulation methods. The TiN/MgO superlattices with a small lattice mismatch at the interfaces are ideal systems to study the way for an enhancement of thermoelectric properties in artificial nanostructures. We find that the interfacial scattering between the two materials in the metal/insulator superlattices causes the electrical conductance to change rapidly, which enhances the Seebeck coefficient significantly. We show that the figure of merit for the artificial superlattice nanostructures has a much larger value compared with that of the bulk material and changes drastically with the superlattice configurations at the atomistic level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A mixed, unified forward/inverse framework for earthquake problems: fault implementation and coseismic slip estimate

SUMMARY We introduce a new finite-element (FE) based computational framework to solve forward and inverse elastic deformation problems for earthquake faulting via the adjoint method. Based on two advanced computational libraries, FEniCS and hIPPYlib for the forward and inverse problems, respectively, this framework is flexible, transparent and easily extensible. We represent a fault discontinuity through a mixed FE elasticity formulation, which approximates the stress with higher order accuracy and exposes the prescribed slip explicitly in the variational form without using conventional split node and decomposition discrete approaches. This also allows the first order optimality condition, that is the vanishing of the gradient, to be expressed in continuous form, which leads to consistent discretizations of all field variables, including the slip. We show comparisons with the standard, pure displacement formulation and a model containing an in-plane mode II crack, whose slip is prescribed via the split node technique. We demonstrate the potential of this new computational framework by performing a linear coseismic slip inversion through adjoint-based optimization methods, without requiring computation of elastic Green’s functions. Specifically, we consider a penalized least squares formulation, which in a Bayesian setting—under the assumption of Gaussian noise and prior—reflects the negative log of the posterior distribution. The comparison of the inversion results with a standard, linear inverse theory approach based on Okada’s solutions shows analogous results. Preliminary uncertainties are estimated via eigenvalue analysis of the Hessian of the penalized least squares objective function. Our implementation is fully open-source and Jupyter notebooks to reproduce our results are provided. The extension to a fully Bayesian framework for detailed uncertainty quantification and non-linear inversions, including for heterogeneous media earthquake problems, will be analysed in a forthcoming paper.

58 GEOSCIENCES↗
NASA NTRS1973

An analysis of the unified and scalar additivity theories of spectral line broadening

The qualities of the unified and scalar theories proposed by various authors for describing the static and dynamic characteristics of a radiation perturber interaction are discussed. The regions of validity of these theories and the properties of the approximations applied by them are considered. New derivation procedures are proposed for the unified and scalar additivity theories of line broadening. These procedures do not require the use of an elaborate projection operator, of Green's function techniques in contrast to previous methods.

Smith, E. W.↗
NASA NTRS1989

Analysis of finite phased arrays of circular microstrip patches

A method is presented for analyzing a finite planar array of circular microstrip patches fed by coaxial probes. The self- and mutual impedances between array elements are calculated using the method of moments with the dyadic Green's function for a dielectric layer on a ground plane. The patch circuits are determined by using the reaction integral equation. The active input impedance as well as the active element pattern of the array are computed from a knowledge of the resultant patch currents. The calculated results for two-element and eight-element linear arrays are in good agreement with experimental data. The active reflection coefficient and element pattern for the center and edge elements of a two-dimensional array as a function of scan angle are also presented.

Deshpande, Manohar D.↗
NASA NTRS1997

Temperature Distribution in a Composite of Opaque and Semitransparent Spectral Layers

The analysis of radiative transfer becomes computationally complex for a composite when there are multiple layers and multiple spectral bands. A convenient analytical method is developed for combined radiation and conduction in a composite of alternating semitransparent and opaque layers. The semi- transparent layers absorb, scatter, and emit radiation, and spectral properties with large scattering are included. The two-flux method is used, and its applicability is verified by comparison with a basic solution in the literature. The differential equation in the two-flux method Is solved by deriving a Green's function. The solution technique is applied to analyze radiation effects in a multilayer zirconia thermal barrier coating with internal radiation shields for conditions in an aircraft engine combustor. The zirconia radiative properties are modeled by two spectral bands. Thin opaque layers within the coating are used to decrease radiant transmission that can degrade the zirconia insulating ability. With radiation shields, the temperature distributions more closely approach the opaque limit that provides the lowest metal wall temperatures.

Siegel, Robert↗
NASA NTRS2017

Radiation, Smoke and Clouds Observed in the Southeastern Atlantic With the Research Scanning Polarimeter During ORACLES

The ObseRvations of Aerosols above Clouds and their interactions (ORACLES) project is making a series of field deployments to the southeastern Atlantic with NASA ER-2 and P3 aircraft to acquire both detailed remote sensing observations and in situ measurements of the aerosols and clouds in that region. This area is home to one of the largest low-level cloud decks on Earth that is seasonally affected by vast plumes of smoke from biomass burning, which in effect provides a natural experiment testing the radiative and microphysical interactions between the smoke and the clouds. The downward solar radiation at the surface, or cloud top, is always reduced by the presence of smoke. However, whether the amount of sunlight reflected back out to space is increased, or decreased by the presence of smoke is sensitively dependent on the brightness of the clouds and the fraction of light that the smoke absorbs each time light hits a smoke particle. In this study we use data from the Research Scanning Polarimeter, an along track scanning instrument, that provides measurements of the Stokes parameters I, Q and U at 410, 470, 555, 670, 865, 960, 1590, 1880 and 2260 nm at 150 viewing angles over a range of +/- 60° from nadir for each contiguous sub-aircraft pixel (~ 300 m in size). A retrieval algorithm is applied to the data acquired with a table look up technique, similar to that of the operational POLDER algorithm, to provide a first guess of the complex refractive index, optical depth and size distribution of the smoke particles together with cloud droplet size and optical depth. A subsequent iterative fitting procedure, where the fact that the doubling/adding method allows the construction of the Green's function for the radiative transfer equation, is used to obtain an efficient and statistically optimal estimate of the aerosol and cloud retrieval parameters. These retrieval parameters are evaluated against in situ observations, when available, and the optical depth and intensive lidar variables that are measured by the High Spectral Resolution Lidar 2. Finally, the aerosol and cloud retrievals are used to evaluate the variations in top of the atmosphere, surface/cloud top shortwave radiative forcing and atmospheric absorption that are caused by variations in the smoke and clouds.

Cairns, Brian↗
DOE OSTI2024

Approximating accelerator impedances with resonator networks

It is common in the accelerator community to use the impedance of accelerator components to describe wake interactions in the frequency domain. However, it is often desirable to understand such wake interactions in the time domain in a general manner for excitations that are not necessarily Gaussian in nature. Here, the conventional method for doing this involves taking the inverse Fourier Transform of the component impedance, obtaining the Green's Function, and then convolving it with the desired excitation distribution. This method can prove numerically cumbersome, for a convolution integral must be evaluated for each individual point in time when the wake function is desired. An alternative to this method would be to compute the wake function analytically, which would sidestep the need for repetitive integration. Only a handful of cases, however, are simple enough for this method to be tenable. One of these cases is the case where the component in question is an RLC resonator, which has a closed-form analytical wake function solution. This means that a component which can be represented in terms of resonators can leverage this solution. As it happens, common network synthesis techniques may be used to map arbitrary impedance profiles to RLC resonator networks in a manner the accelerator community has yet to take advantage of. In this work, we will use Foster Canonical Resonator Networks and partial derivative descent optimization to develop a technique for synthesizing resonator networks that well approximate the impedances of real-world accelerator components. We will link this synthesis to the closed-form resonator wake function solution, giving rise to a powerful workflow that may be used to streamline beam dynamics simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Microscopic optical potentials for calcium isotopes

We construct nucleonic microscopic optical potentials by combining the Green's function approach with the coupled-cluster method for 40 Ca and 48 Ca. For the computation of the ground states of 40 Ca and 48 Ca, we use the coupled-cluster method in the singles-and-doubles approximation, while for the A = ±1 nuclei we use particle-attached and particle-removed equation-of-motion method truncated at two-particle–one-hole and one-particle–two-hole excitations, respectively. Our calculations are based on the chiral nucleon-nucleon and three-nucleon interaction NNLO sat , which reproduces the charge radii of 40 Ca and 48 Ca, and the chiral nucleon-nucleon interaction NNLO opt . In all cases considered here, we observe that the overall form of the neutron scattering cross section is reproduced for both interactions, but the imaginary part of the potential, which reflects the loss of flux in the elastic channel, is negligible. Furthermore, the latter points to neglected many-body correlations that would appear beyond the coupled-cluster truncation level considered in this work. We show that, by artificially increasing the parameter η in the Green's function, practical results can be further improved.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Variational Monte Carlo calculations of n + H 3 scattering

A paramount goal in nuclear physics is to unify ab initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound-state calculations in light systems but have seen minimal implementation in unbound systems. Here, we introduce a numerical method to improve the efficiency and accuracy of unbound-state calculations in QMC. As an initial application, we compute scattering observables for the smallest system available to probe three-body forces, the neutron-triton system, using variational Monte Carlo (VMC) wave functions. The method involves inferring long-range amplitudes in the wave function from integrals over the short-range region where all the particles interact. This approach using integral relations is well established in the literature; here, we develop it for the QMC framework. We validate our approach with a consistency check between short-range spectroscopic overlap functions computed from direct evaluation and from the integral relations; scattering amplitudes are long-range asymptotics of those overlaps. Comparison against published benchmark calculations using the same potential demonstrates that when applied to the current VMC wave functions, the integral method produces more accurate scattering observables than direct evaluation from the same variational wave function. However, it still differs noticeably from the exact results. Using additional interactions, we then present phase shifts and mixing parameters for the n + 3 H system. In particular, we present one of the first applications of the Norfolk family of local coordinate-space chiral potentials in unbound systems of A > 2. The Norfolk results accurately describe s-wave scattering but predict p-wave cross sections too large. Compared with previous QMC scattering calculations, the integral method avoids difficulties associated with the precise computation of energy differences and with convergence outside the interaction region, which is particularly severe in the variational calculation. Application of the integral method here paves the way for its use in Green's function Monte Carlo (GFMC) calculations. In GFMC, the wave functions are more accurate, but the high-precision convergence of their tails is slow, and there are additional difficulties in reading out amplitudes. Here, the integral methods will address both of those remaining problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Directional Point-Contact Josephson Junctions on Ba0.4K0.6(FeAs)2 Single Crystals

We investigated the Josephson effect between the conventional superconductor Pb0.7In0.3 and Ba0.4K0.6 (FeAs)2 single crystals by performing directional point-contact experiments. The junctions were irradiated with microwaves and the behavior of the Shapiro steps as a function of the square root of the microwave power was studied by means of the RSJ model extended to the nonautonomous case with an rf current-source term. The analysis reveals that, for current injection along the ab plane, the current-phase relation deviates from being simply described by the standard sin(Φ) (as we indeed observed along the c axis) and a dominant sin(2Φ) component is observed. The results are compared with a theory of the dc Josephson effect, formulated by using a method based on the calculation of temperature Green’s function in the junction within the tight-binding model (Burmistrova et al., Phys. Rev. B 91, 214501, 2015). The comparison shows that the experimental results here presented strongly favor an s ±-wave symmetry of the order parameter in this compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ab Initio Multiplet-Plus-Cumulant Approach for Correlation Effects in X-Ray Photoelectron Spectroscopy

The treatment of electronic correlations in open-shell systems is among the most challenging problems of condensed matter theory. Current approximations are only partly successful. Ligand-field multiplet theory has been widely successful in describing intra-atomic correlation effects in x-ray spectra, but typically ignores itinerant states. The cumulant expansion for the one-electron Green’s function has been successful in describing shake-up effects but ignores atomic multiplets. More complete methods, such as dynamic mean-field theory can be computationally demanding. Here, we show that separating the dynamic Coulomb interactions into local and longer-range parts with ab initio parameters yields a combined multiplet-plus-cumulant approach that accounts for both local atomic multiplets and satellite excitations. The approach is illustrated in transition metal oxides and explains the multiplet peaks, charge-transfer satellites, and distributed background features observed in XPS experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-particle correlation functions in cluster perturbation theory: Hubbard spin susceptibilities

Cluster perturbation theory (CPT) is a computationally economic method commonly used to estimate the momentum- and energy-resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that effectively measure the single-particle Green's function, e.g., angle-resolved photoemission spectroscopy. However, many experimental observables are given by two-particle correlation functions. CPT can be extended to compute two-particle correlation functions by approximately solving the Bethe-Salpeter equation. We implement this method and focus on the transverse spin susceptibility, measurable via inelastic neutron scattering or with optical probes of atomic gases in optical lattices. Finally, we benchmark the method with the one-dimensional Fermi-Hubbard model by comparing with known results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Fano effect dominance over Coulomb blockade in transport properties of parallel coupled quantum dot system

Theoretical study of the Coulomb blockade effect on transport properties (Transmission Probability and I-V characteristics) for varied configuration of coupled quantum dot system has been studied by using Non Equilibrium Green Function(NEGF) formalism and Equation of Motion(EOM) method in the presence of magnetic flux. The self consistent approach and intra-dot Coulomb interaction is being taken into account. As the key parameters of the coupled quantum dot system such as dot-lead coupling, inter-dot tunneling and magnetic flux threading through the system can be tuned, the effect of asymmetry parameter and magnetic flux on this tuning is being explored in Coulomb blockade regime. The presence of the Coulomb blockade due to on-dot Coulomb interaction decreases the width of transmission peak at energy level ε + U and by adjusting the magnetic flux the swapping effect in the Fano peaks in asymmetric and symmetric parallel configuration sustains despite strong Coulomb blockade effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Computing Edge States without Hard Truncation

We present a numerical method which accurately computes the discrete spectrum and associated bound states of semi-infinite Hamiltonians which model electronic “edge” states localized at boundaries of one- and two-dimensional crystalline materials. The problem is nontrivial since arbitrarily large finite “hard” (Dirichlet) truncations of the Hamiltonian in the infinite bulk direction tend to produce spurious bound states partially supported at the truncation. Our method, which overcomes this difficulty, is to compute the Green's function of the semi-infinite Hamiltonian by imposing an appropriate boundary condition in the bulk direction; then, the spectral data is recovered via Riesz projection. We demonstrate our method's effectiveness by studies of edge states at a graphene zig-zag edge in the presence of defects modeled both by a discrete tight-binding model and a continuum PDE model under finite difference discretization. Our method may also be used to study states localized at domain wall-type edges in one- and two-dimensional materials where the edge Hamiltonian is infinite in both directions; we demonstrate this for the case of a tight-binding model of distinct honeycomb structures joined along a zig-zag edge. Here, we expect our method to be useful for designing novel devices based on precise wave-guiding by edge states.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Metallic behavior and negative differential resistance properties of (InAs){sub n} (n = 2 − 4) molecule cluster junctions via a combined non–equilibrium Green's function and density functional theory study

In this present work, the geometric structures and electronic transport properties of (InAs){sub n} (n = 2, 3, 4) molecule cluster junctions are comparatively investigated using NEGF combined with DFT. Results indicate that all (InAs){sub n} molecule cluster junctions present metallic behavior at the low applied biases ([−2V, 2V]), while NDR appears at a certain high bias range. Our calculation shows that the current of (InAs){sub 4} molecule cluster–based junction is almost the largest at any bias. The mechanisms of the current–voltage characteristics of all the three molecule cluster junctions are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Semiconductor to metal transition by tuning the location of N{sub 2}{sup AA} in armchair graphene nanoribbons

The electronic band structures and transport properties of N{sub 2}{sup AA}-doped armchair graphene nanoribbons (aGNRs) with two quasi-adjacent substitutional nitrogen atoms incorporated in pairs of neighboring carbon atoms in the same sublattice A are investigated by using non-equilibrium Green function formalism in combination with density functional theory. The results show that the coupling effect between the Pz orbitals of carbon and nitrogen atoms plays an important role in the transition between semiconductor and metal by different locations of N{sub 2}{sup AA}-doped aGNRs. And the striking negative differential resistance behaviors can be found in such devices. These tremendous properties suggest potential application of N{sub 2}{sup AA}-doped aGNRs in graphene-based nanoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Polycrystal Plasticity Models Based on Green’s Functions: Mean-Field Self-Consistent and Full-Field Fast Fourier Transform Formulations

We review two crystal plasticity methodologies based on Green’s functions for the prediction of microstructure-property relations in polycrystalline aggregates. The first, known as the viscoplastic self-consistent (VPSC) formulation, is a mean-field theory. The second, known as the viscoplastic fast Fourier transform-based (VPFFT) formulation, is a full-field method. Finally, the assumptions and main equations of these Green’s function-based crystal plasticity formulations are presented using a unified notation, pointing out their similarities and differences and cross-validating their predictions.

36 MATERIALS SCIENCE↗